1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene

C12H13Cl2F3 — CID 79447195

IUPAC1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
SMILESCC(CCl)(CCl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13Cl2F3/c1-11(7-13,8-14)6-9-2-4-10(5-3-9)12(15,16)17/h2-5H,6-8H2,1H3
InChIKeyUUWIOTCZESEMKR-UHFFFAOYSA-N
MW285.14 g/mol
LogP4.73
Rot. Bonds4

About 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene

1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene (PubChem CID 79447195) has the molecular formula C12H13Cl2F3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
PubChem CID79447195
Molecular FormulaC12H13Cl2F3
Molecular Weight285.14 g/mol
Exact Mass284.03
IUPAC Name1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
SMILESCC(CCl)(CCl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13Cl2F3/c1-11(7-13,8-14)6-9-2-4-10(5-3-9)12(15,16)17/h2-5H,6-8H2,1H3
InChIKeyUUWIOTCZESEMKR-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene
CID 138979218
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 173297949
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
CID 146324258
1-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 114833903
1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
CID 66036089
2-methyl-N-(2-methylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 63509368

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene (CID 79447195) is 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene is CC(CCl)(CCl)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene?
The InChIKey is UUWIOTCZESEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3/c1-11(7-13,8-14)6-9-2-4-10(5-3-9)12(15,16)17/h2-5H,6-8H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene?
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene has a molecular weight of 285.14 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 79447195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).